methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate

C75H101N7O19 — CID 53474349

IUPACmethyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C2=C(C)C3=NC([C@H](CC(=O)OC)[C@@]3(C)CCC(=O)OC)[C@]3(C)N=C(/C(C)=C4\NC(=CC(=N2)C1(C)C)[C@@](O)(CCC(=O)OC)[C@]4(C)CC(=O)NCCOCCOCCNC(=O)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)OC)[C@]3(C)CC(=O)OC
InChIInChI=1S/C75H101N7O19/c1-43-63-51(24-26-57(84)93-10)70(4,5)54(79-63)39-55-75(92,31-29-60(87)96-13)73(8,40-56(83)76-32-34-99-36-37-100-35-33-77-68(90)45(3)78-69(91)101-42-50-48-22-18-16-20-46(48)47-21-17-19-23-49(47)50)66(80-55)44(2)64-52(25-27-58(85)94-11)72(7,41-62(89)98-15)74(9,82-64)67-53(38-61(88)97-14)71(6,65(43)81-67)30-28-59(86)95-12/h16-23,39,45,50-53,67,80,92H,24-38,40-42H2,1-15H3,(H,76,83)(H,77,90)(H,78,91)/b55-39?,63-43?,66-44-/t45-,51-,52-,53+,67?,71-,72+,73-,74+,75+/m1/s1
InChIKeyHMKQOIQYFJKTDS-XXHNGPBBSA-N
MW1404.66 g/mol
LogP7.67
Rot. Bonds31

About methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate

methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate (PubChem CID 53474349) has the molecular formula C75H101N7O19 and a molecular weight of 1404.66 g/mol. Its IUPAC name is methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate
PubChem CID53474349
Molecular FormulaC75H101N7O19
Molecular Weight1404.66 g/mol
Exact Mass1403.72
IUPAC Namemethyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate
SMILESCOC(=O)CC[C@@H]1C2=C(C)C3=NC([C@H](CC(=O)OC)[C@@]3(C)CCC(=O)OC)[C@]3(C)N=C(/C(C)=C4\NC(=CC(=N2)C1(C)C)[C@@](O)(CCC(=O)OC)[C@]4(C)CC(=O)NCCOCCOCCNC(=O)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)OC)[C@]3(C)CC(=O)OC
InChIInChI=1S/C75H101N7O19/c1-43-63-51(24-26-57(84)93-10)70(4,5)54(79-63)39-55-75(92,31-29-60(87)96-13)73(8,40-56(83)76-32-34-99-36-37-100-35-33-77-68(90)45(3)78-69(91)101-42-50-48-22-18-16-20-46(48)47-21-17-19-23-49(47)50)66(80-55)44(2)64-52(25-27-58(85)94-11)72(7,41-62(89)98-15)74(9,82-64)67-53(38-61(88)97-14)71(6,65(43)81-67)30-28-59(86)95-12/h16-23,39,45,50-53,67,80,92H,24-38,40-42H2,1-15H3,(H,76,83)(H,77,90)(H,78,91)/b55-39?,63-43?,66-44-/t45-,51-,52-,53+,67?,71-,72+,73-,74+,75+/m1/s1
InChIKeyHMKQOIQYFJKTDS-XXHNGPBBSA-N
XLogP7.67
TPSA342.13 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.66
LogP ≤ 57.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-12-hydroxy-13-[2-[[1-[2-(2-hydroxyethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoethyl]-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate
CID 53475443
methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,18-bis(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-7-(2-oxo-2-prop-2-ynoxyethyl)-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
CID 71612958
methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 177268739
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 172529557
2-O-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl] 1-O-methyl (1S)-1-[(1S)-3-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxycarbonyl]-1-methoxycarbonyl-2,2-dimethylcyclopropyl]-3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 177467444
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 122696603
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
(2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466780
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466792

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate?
The IUPAC name of methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate (CID 53474349) is methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate?
The canonical SMILES for methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate is COC(=O)CC[C@@H]1C2=C(C)C3=NC([C@H](CC(=O)OC)[C@@]3(C)CCC(=O)OC)[C@]3(C)N=C(/C(C)=C4\NC(=CC(=N2)C1(C)C)[C@@](O)(CCC(=O)OC)[C@]4(C)CC(=O)NCCOCCOCCNC(=O)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)OC)[C@]3(C)CC(=O)OC.
What is the InChIKey of methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate?
The InChIKey is HMKQOIQYFJKTDS-XXHNGPBBSA-N. The full InChI is InChI=1S/C75H101N7O19/c1-43-63-51(24-26-57(84)93-10)70(4,5)54(79-63)39-55-75(92,31-29-60(87)96-13)73(8,40-56(83)76-32-34-99-36-37-100-35-33-77-68(90)45(3)78-69(91)101-42-50-48-22-18-16-20-46(48)47-21-17-19-23-49(47)50)66(80-55)44(2)64-52(25-27-58(85)94-11)72(7,41-62(89)98-15)74(9,82-64)67-53(38-61(88)97-14)71(6,65(43)81-67)30-28-59(86)95-12/h16-23,39,45,50-53,67,80,92H,24-38,40-42H2,1-15H3,(H,76,83)(H,77,90)(H,78,91)/b55-39?,63-43?,66-44-/t45-,51-,52-,53+,67?,71-,72+,73-,74+,75+/m1/s1.
What are the key properties of methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate?
methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate has a molecular weight of 1404.66 g/mol, XLogP of 7.67, 31 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3R,7S,12R,13R,14Z,17S,18S,19R)-13-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-12-hydroxy-2,18-bis(2-methoxy-2-oxoethyl)-3,12,17-tris(3-methoxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,17,23-tetrahydro-1H-corrin-7-yl]propanoate is sourced from PubChem (CID 53474349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).